Geometry & MOs

Info

ID:	163100
PubChem CID:	57641243
Reduced:	SCl2O3N4C21H24 (1)
Stoich.:	AB2C3D4E21F24 (1)
Weight, g/mol:	419.055195
ΔH_f, kcal/mol:	-98.68
Dipole, Da:	5.57
IP(EA), eV:	-9.56(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-(azidomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate

Drug info:

PubChemData

Smile

CC1=C(C(=C2C(=N1)CN(C2=O)C3CCN(CC3)S(=O)(=O)C)C4=C(C=C(C=C4)Cl)Cl)CN

DOS

IR

Vibrations